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{
"id": "mp-754261",
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"structure_string": "La16 Fe4 O32\n1.0\n2.030380 -4.925740 5.353518\n12.013490 4.951690 0.000024\n-2.030361 4.925752 5.353525\nLa Fe O\n16 4 32\ndirect\n0.250031 0.136247 0.249935 La\n0.750038 0.136246 0.749939 La\n0.499934 0.636243 0.000056 La\n0.999935 0.636245 0.500041 La\n0.499957 0.363753 0.000045 La\n0.999956 0.363753 0.500050 La\n0.750062 0.863755 0.749938 La\n0.250057 0.863760 0.249937 La\n0.250072 0.137582 0.749915 La\n0.750065 0.137585 0.249939 La\n0.500030 0.637582 0.499946 La\n0.000034 0.637584 0.999944 La\n0.499932 0.362419 0.500077 La\n0.999927 0.362414 0.000096 La\n0.749945 0.862418 0.250055 La\n0.249936 0.862411 0.750054 La\n0.000041 0.000008 0.499960 Fe\n0.249974 0.499995 0.250034 Fe\n0.500041 0.000009 0.999958 Fe\n0.749970 0.500010 0.750035 Fe\n0.999945 0.187393 0.000095 O\n0.499951 0.187391 0.500084 O\n0.249938 0.687388 0.750061 O\n0.749950 0.687391 0.250062 O\n0.750071 0.312611 0.249943 O\n0.250053 0.312608 0.749931 O\n0.000038 0.812609 0.999940 O\n0.500038 0.812607 0.499950 O\n0.500046 0.174678 0.999951 O\n0.000050 0.174678 0.499952 O\n0.750045 0.674682 0.749961 O\n0.250053 0.674678 0.249962 O\n0.249948 0.325320 0.250047 O\n0.749948 0.325314 0.750045 O\n0.499952 0.825314 0.000051 O\n0.999955 0.825321 0.500050 O\n0.257900 0.000030 0.002757 O\n0.757902 0.000030 0.502754 O\n0.507732 0.500025 0.752769 O\n0.007735 0.500026 0.252775 O\n0.497250 0.000028 0.242093 O\n0.997254 0.000033 0.742096 O\n0.747227 0.500031 0.992273 O\n0.247234 0.500027 0.492272 O\n0.252753 0.499970 0.007895 O\n0.752748 0.499971 0.507892 O\n0.502769 0.999966 0.757710 O\n0.002770 0.999973 0.257719 O\n0.492114 0.499968 0.247252 O\n0.992115 0.499977 0.747248 O\n0.742288 0.999967 0.997228 O\n0.242283 0.999971 0.497228 O\n",
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"volume": 741.2396530875476,
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"formula_full": "La16 Fe4 O32",
"formula_reduced": "La4FeO8",
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"updated_at": "2021-11-28T01:37:47.097000Z",
"spacegroup": 65
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{
"id": "mp-1111038",
"created_at": "2022-09-04T14:46:56.645594Z",
"structure_string": "Rb2 Ga1 Au1 Cl6\n1.0\n0.000000 5.147348 5.147348\n5.147348 0.000000 5.147348\n5.147348 5.147348 0.000000\nRb Ga Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.763912 0.236088 0.236088 Cl\n0.236088 0.236088 0.763912 Cl\n0.236088 0.763912 0.763912 Cl\n0.236088 0.763912 0.236088 Cl\n0.763912 0.236088 0.763912 Cl\n0.763912 0.763912 0.236088 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Au-Cl-Ga-Rb",
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"density_atomic": 0.036662275089222617,
"volume": 272.75994126561005,
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"formula_full": "Rb2 Ga1 Au1 Cl6",
"formula_reduced": "Rb2GaAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.97382769,
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"updated_at": "2021-11-28T01:37:47.098000Z",
"spacegroup": 225
},
{
"id": "mp-2285",
"created_at": "2022-09-04T14:46:54.503440Z",
"structure_string": "Te2 Ir1\n1.0\n1.993919 -3.453569 0.000000\n1.993919 3.453569 0.000000\n0.000000 0.000000 5.543341\nTe Ir\n2 1\ndirect\n0.666667 0.333333 0.246529 Te\n0.333333 0.666667 0.753471 Te\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ir-Te",
"density": 9.731602000803798,
"density_atomic": 0.039295608183902785,
"volume": 76.34440943018494,
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"formula_full": "Te2 Ir1",
"formula_reduced": "Te2Ir",
"formula_anonymous": "AB2",
"energy": -16.787207640000002,
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"updated_at": "2021-11-28T01:37:47.099000Z",
"spacegroup": 164
},
{
"id": "mp-1223922",
"created_at": "2022-09-04T14:47:07.026479Z",
"structure_string": "Hg2 Te1 Se1\n1.0\n7.012968 -2.112790 0.000000\n7.012968 2.112790 0.000000\n6.376450 0.000000 3.603678\nHg Te Se\n2 1 1\ndirect\n0.245294 0.245294 0.245294 Hg\n0.754706 0.754706 0.754706 Hg\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Se\n",
"nsites": 4,
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"elements": [
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"Se"
],
"chemical_system": "Hg-Se-Te",
"density": 9.450020594621888,
"density_atomic": 0.03745638215380167,
"volume": 106.79087968441225,
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"formula_full": "Hg2 Te1 Se1",
"formula_reduced": "Hg2TeSe",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:47.106000Z",
"spacegroup": 166
},
{
"id": "mp-777676",
"created_at": "2022-09-04T14:46:41.379585Z",
"structure_string": "Li4 V4 F12\n1.0\n4.677554 5.547880 0.000000\n-4.677554 5.547880 0.000000\n0.000000 2.463334 5.231246\nLi V F\n4 4 12\ndirect\n0.771280 0.621104 0.324085 Li\n0.621104 0.771280 0.824085 Li\n0.378896 0.228720 0.175915 Li\n0.228720 0.378896 0.675915 Li\n0.906722 0.093278 0.250000 V\n0.268686 0.731314 0.250000 V\n0.731314 0.268686 0.750000 V\n0.093278 0.906722 0.750000 V\n0.977322 0.812153 0.167040 F\n0.812153 0.977322 0.667040 F\n0.852185 0.352040 0.345935 F\n0.568350 0.719354 0.184365 F\n0.352040 0.852185 0.845935 F\n0.719354 0.568350 0.684365 F\n0.280646 0.431650 0.315635 F\n0.647960 0.147815 0.154065 F\n0.431650 0.280646 0.815635 F\n0.147815 0.647960 0.654065 F\n0.187847 0.022678 0.332960 F\n0.022678 0.187847 0.832960 F\n",
"nsites": 20,
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"elements": [
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"V",
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"density": 2.810372255258703,
"density_atomic": 0.07366292979702344,
"volume": 271.50698533318666,
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"formula_full": "Li4 V4 F12",
"formula_reduced": "LiVF3",
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"updated_at": "2021-11-28T01:37:47.110000Z",
"spacegroup": 15
},
{
"id": "mp-1026728",
"created_at": "2022-09-04T14:46:58.513497Z",
"structure_string": "La1 Hf1 Mg14\n1.0\n6.591010 0.000000 0.000000\n-3.295505 5.707981 -0.000000\n0.000000 0.000000 10.217718\nLa Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 La\n0.166667 0.333333 0.625000 Hf\n0.176120 0.838060 0.125000 Mg\n0.167754 0.833877 0.625000 Mg\n0.661940 0.323880 0.125000 Mg\n0.666123 0.332246 0.625000 Mg\n0.661940 0.838060 0.125000 Mg\n0.666123 0.833877 0.625000 Mg\n0.335354 0.164646 0.384207 Mg\n0.335354 0.164646 0.865793 Mg\n0.335354 0.670709 0.384207 Mg\n0.335354 0.670709 0.865793 Mg\n0.829291 0.164646 0.384207 Mg\n0.829291 0.164646 0.865793 Mg\n0.833333 0.666667 0.371431 Mg\n0.833333 0.666667 0.878569 Mg\n",
"nsites": 16,
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"elements": [
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"Hf",
"Mg"
],
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"density": 2.840964036222277,
"density_atomic": 0.04162282766924816,
"volume": 384.4044457320987,
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"formula_full": "La1 Hf1 Mg14",
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"updated_at": "2021-11-28T01:37:47.111000Z",
"spacegroup": 187
},
{
"id": "mp-1222167",
"created_at": "2022-09-04T14:46:55.285686Z",
"structure_string": "Mn6 Ni8 Sb2\n1.0\n4.379061 0.000000 0.000000\n0.000000 5.737852 0.000000\n0.000000 0.000000 8.601196\nMn Ni Sb\n6 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.587216 0.000000 0.750000 Mn\n0.412784 0.000000 0.250000 Mn\n0.580930 0.500000 0.750000 Mn\n0.419070 0.500000 0.250000 Mn\n0.500000 0.760840 0.000000 Ni\n0.500000 0.760840 0.500000 Ni\n0.500000 0.239160 0.000000 Ni\n0.500000 0.239160 0.500000 Ni\n0.106862 0.759858 0.750000 Ni\n0.893138 0.759858 0.250000 Ni\n0.893138 0.240142 0.250000 Ni\n0.106862 0.240142 0.750000 Ni\n0.000000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.011565782133452,
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"volume": 216.1171248650439,
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"formula_full": "Mn6 Ni8 Sb2",
"formula_reduced": "Mn3Ni4Sb",
"formula_anonymous": "AB3C4",
"energy": -110.89682234,
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{
"id": "mp-768104",
"created_at": "2022-09-04T14:46:59.741073Z",
"structure_string": "Li6 Ni13 O26\n1.0\n4.894691 0.000000 0.000000\n0.820878 9.826476 0.000000\n1.343449 3.697572 9.111574\nLi Ni O\n6 13 26\ndirect\n0.040465 0.576115 0.346609 Li\n0.802003 0.108937 0.284093 Li\n0.119567 0.729681 0.036800 Li\n0.880433 0.270319 0.963200 Li\n0.197997 0.891063 0.715907 Li\n0.959535 0.423885 0.653391 Li\n0.114835 0.731732 0.539291 Ni\n0.885165 0.268268 0.460709 Ni\n0.653590 0.804019 0.385144 Ni\n0.422537 0.348334 0.306991 Ni\n0.961543 0.423280 0.153813 Ni\n0.192107 0.886744 0.231122 Ni\n0.500000 0.500000 0.000000 Ni\n0.731923 0.956654 0.076102 Ni\n0.268077 0.043346 0.923898 Ni\n0.807893 0.113256 0.768878 Ni\n0.038457 0.576720 0.846187 Ni\n0.577463 0.651666 0.693009 Ni\n0.346410 0.195981 0.614856 Ni\n0.413895 0.818401 0.566710 O\n0.178957 0.364022 0.484045 O\n0.821043 0.635978 0.515955 O\n0.586105 0.181599 0.433290 O\n0.754990 0.440515 0.320968 O\n0.971570 0.901439 0.394454 O\n0.506562 0.973598 0.250794 O\n0.326778 0.715369 0.371430 O\n0.092202 0.251228 0.295056 O\n0.665002 0.331402 0.129425 O\n0.255291 0.516985 0.177605 O\n0.027464 0.055243 0.099566 O\n0.906114 0.789133 0.205030 O\n0.595614 0.129564 0.936543 O\n0.830030 0.595221 0.011944 O\n0.169970 0.404779 0.988056 O\n0.404386 0.870436 0.063457 O\n0.493438 0.026402 0.749206 O\n0.334998 0.668598 0.870575 O\n0.093886 0.210867 0.794970 O\n0.972536 0.944757 0.900434 O\n0.744709 0.483015 0.822395 O\n0.673222 0.284631 0.628570 O\n0.245010 0.559485 0.679032 O\n0.028430 0.098561 0.605546 O\n0.907798 0.748772 0.704944 O\n",
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"formula_full": "Li6 Ni13 O26",
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{
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"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.124000Z",
"spacegroup": 14
}
]
}